Compound ID	CDAMM00064
Common name	Jasmonic acid
IUPAC name	2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
Molecular formula	C₁₂H₁₈O₃

Experimental data

Retention time	57.17
Adduct	[M+H]+
Actual mz	211.132
Theoretical mz	211.133
Error	3.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9649

Identifiers and class information

Inchi key	ZNJFBWYDHIGLCU-AVDNRZGUNA-N
Smiles	CCC=CCC1C(CCC1=O)CC(=O)O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0032797
KNApSAcK ID	C00000218
FooDB ID	FDB015493
DrugBank ID
ChEBI ID	CHEBI:18292
Pubchem Compound ID	5281166
PlantCyc ID	CPD-734
UNPD ID	UNPD139120
Coconut ID	CNP0264098
LipidMAPS ID	LMFA02020001
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	210.272
Computed dipole moment(dipole)	7.339
Total solvent accessible surface area (SASA)	466.708
Hydrophobic component of SASA (FOSA)	322.486
Hydrophilic component of SASA (FISA)	129.714
Pie component of the SASA (PISA)	14.508
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	789.484
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0682194
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0085707
Globularity descriptor (glob)	0.885146
Predicted polarizability in cubic angstroms (QPpolrz)	22.369
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.856
Predicted octanol/gas partition coefficient (QPlogPoct)	11.255
Predicted water/gas partition coefficient (QPlogPw)	6.125
Predicted octanol/water partition coefficient (QPlogPo/w)	2.213
Predicted aqueous solubility (QPlogS)	-2.608
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.984
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.652
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	147.713
Predicted brain/blood partition coefficient (QPlogBB)	-0.842
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	79.621
Predicted skin permeability, log Kp (QPlogKp)	-3.379
PM3 calculated ionization potential (IP(ev))	10.059
PM3 calculated electron affinity (EA(eV))	-0.437
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.347
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.731
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	75.488
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names